(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C76H92N18O26S3 — CID 129154459

IUPAC(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(CC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C76H92N18O26S3/c1-8-38-30(2)41-23-46-55(34(6)96)32(4)43(83-46)21-42-31(3)39(59(86-42)57-58(73(112)118-7)64(102)56-33(5)44(87-60(56)57)22-45(38)82-41)13-15-51(97)85-48(25-54(100)90-61-65(103)63(101)50(28-95)120-74(61)113)69(106)93-94-76(114)119-18-19-121-122-29-49(72(110)111)89-68(105)47(24-53(99)78-17-20-123(115,116)117)84-52(98)16-14-40(71(108)109)88-67(104)35-9-11-36(12-10-35)79-26-37-27-80-66-62(81-37)70(107)92-75(77)91-66/h9-12,21-23,27,30-31,38-40,47-50,58,61,63,65,74,79,83,87,95,101,103,113H,8,13-20,24-26,28-29H2,1-7H3,(H,78,99)(H,84,98)(H,85,97)(H,88,104)(H,89,105)(H,90,100)(H,93,106)(H,94,114)(H,108,109)(H,110,111)(H,115,116,117)(H3,77,80,91,92,107)/b41-23-,42-21-,43-21-,44-22-,45-22-,46-23-,59-57-/t30-,31+,38-,39+,40+,47+,48?,49+,50?,58?,61?,63?,65?,74?/m1/s1
InChIKeyPXVQFGBRHDWOFK-PPRRTKTFSA-N
MW1769.87 g/mol
LogP-0.19
Rot. Bonds36

About (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 129154459) has the molecular formula C76H92N18O26S3 and a molecular weight of 1769.87 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID129154459
Molecular FormulaC76H92N18O26S3
Molecular Weight1769.87 g/mol
Exact Mass1768.56
IUPAC Name(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(CC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C76H92N18O26S3/c1-8-38-30(2)41-23-46-55(34(6)96)32(4)43(83-46)21-42-31(3)39(59(86-42)57-58(73(112)118-7)64(102)56-33(5)44(87-60(56)57)22-45(38)82-41)13-15-51(97)85-48(25-54(100)90-61-65(103)63(101)50(28-95)120-74(61)113)69(106)93-94-76(114)119-18-19-121-122-29-49(72(110)111)89-68(105)47(24-53(99)78-17-20-123(115,116)117)84-52(98)16-14-40(71(108)109)88-67(104)35-9-11-36(12-10-35)79-26-37-27-80-66-62(81-37)70(107)92-75(77)91-66/h9-12,21-23,27,30-31,38-40,47-50,58,61,63,65,74,79,83,87,95,101,103,113H,8,13-20,24-26,28-29H2,1-7H3,(H,78,99)(H,84,98)(H,85,97)(H,88,104)(H,89,105)(H,90,100)(H,93,106)(H,94,114)(H,108,109)(H,110,111)(H,115,116,117)(H3,77,80,91,92,107)/b41-23-,42-21-,43-21-,44-22-,45-22-,46-23-,59-57-/t30-,31+,38-,39+,40+,47+,48?,49+,50?,58?,61?,63?,65?,74?/m1/s1
InChIKeyPXVQFGBRHDWOFK-PPRRTKTFSA-N
XLogP-0.19
TPSA688.53 Ų
H-Bond Donors20
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001769.87
LogP ≤ 5-0.19
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 129154459) is (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(CC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is PXVQFGBRHDWOFK-PPRRTKTFSA-N. The full InChI is InChI=1S/C76H92N18O26S3/c1-8-38-30(2)41-23-46-55(34(6)96)32(4)43(83-46)21-42-31(3)39(59(86-42)57-58(73(112)118-7)64(102)56-33(5)44(87-60(56)57)22-45(38)82-41)13-15-51(97)85-48(25-54(100)90-61-65(103)63(101)50(28-95)120-74(61)113)69(106)93-94-76(114)119-18-19-121-122-29-49(72(110)111)89-68(105)47(24-53(99)78-17-20-123(115,116)117)84-52(98)16-14-40(71(108)109)88-67(104)35-9-11-36(12-10-35)79-26-37-27-80-66-62(81-37)70(107)92-75(77)91-66/h9-12,21-23,27,30-31,38-40,47-50,58,61,63,65,74,79,83,87,95,101,103,113H,8,13-20,24-26,28-29H2,1-7H3,(H,78,99)(H,84,98)(H,85,97)(H,88,104)(H,89,105)(H,90,100)(H,93,106)(H,94,114)(H,108,109)(H,110,111)(H,115,116,117)(H3,77,80,91,92,107)/b41-23-,42-21-,43-21-,44-22-,45-22-,46-23-,59-57-/t30-,31+,38-,39+,40+,47+,48?,49+,50?,58?,61?,63?,65?,74?/m1/s1.
What are the key properties of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1769.87 g/mol, XLogP of -0.19, 36 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 129154459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).